Mixed Network of Hydrogen Bonds in Aqueous Solutions of 3-Amino-1-propanol: Results of Molecular Dynamic Modeling
- Авторлар: Balabaev N.1, Agayan G.2, Rodnikova M.3, Solonina I.3, Razumova A.4
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Мекемелер:
- Institute of Mathematical Problems of Biology, Russian Academy of Sciences, Branch of Keldysh Institute of Applied Mathematics, Russian Academy of Sciences
- Moscow State University
- Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences
- Ushinskii State Pedagogical University
- Шығарылым: Том 97, № 8 (2023)
- Беттер: 1128-1136
- Бөлім: ФИЗИЧЕСКАЯ ХИМИЯ РАСТВОРОВ
- URL: https://journals.rcsi.science/0044-4537/article/view/136658
- DOI: https://doi.org/10.31857/S0044453723080022
- EDN: https://elibrary.ru/QTNMWL
- ID: 136658
Дәйексөз келтіру
Аннотация
The H2O–3-amino-1-propanol (3AP) system at 300 K was studied by molecular dynamics, graph theory, and Delaunay simplex methods. All the molecules were shown to be bound into a three-dimensional network of hydrogen bonds over the entire range of concentrations in the system. The characteristics of the networks and their concentration dependences were determined. The frequency at which the environment of molecules changes is discussed. The results were compared with those for mixed networks in aqueous solutions of 1,3-propanediol and monoethanolamine.
Негізгі сөздер
Авторлар туралы
N. Balabaev
Institute of Mathematical Problems of Biology, Russian Academy of Sciences, Branch of Keldysh Institute of Applied Mathematics, Russian Academy of Sciences
Email: rodnikova@igic.ras.ru
125047, Moscow, Russia
G. Agayan
Moscow State University
Email: rodnikova@igic.ras.ru
119991, Moscow, Russia
M. Rodnikova
Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences
Email: rodnikova@igic.ras.ru
119991, Moscow, Russia
I. Solonina
Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences
Email: rodnikova@igic.ras.ru
119991, Moscow, Russia
A. Razumova
Ushinskii State Pedagogical University
Хат алмасуға жауапты Автор.
Email: rodnikova@igic.ras.ru
150000, Yaroslavl, Russia
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